期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 927, 期 1-3, 页码 82-87出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2009.02.026
关键词
Organic light-emitting diode; TPD; Amorphous; Solid-state NMR; Quantum chemical calculation
资金
- Japan Society for the Promotion of Science (JSPS) [17205018]
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [19029025]
- Research Program for Young Scientists of ACCMS and Institute for Information Management and Communication (IIMC), Kyoto University
- Grants-in-Aid for Scientific Research [17205018, 19029025, 21245044] Funding Source: KAKEN
N,N'-Diphenyl-N,N'-di(m-tolyl)benzidine (TPD) is a well-known hole-transport material for organic light-emitting diodes (OLEDs). Here, we studied the planarity of triphenylamine moieties of TPD in the amorphous state, by the combined use of solid-state N-15 NMR experiments and density functional theory (DFT) calculations. It was shown that the planarity is of crucial importance for hole-transport performance of TPD, because of the strong effects for the shape of HOMO and for the intermolecular repulsion energy. It was also found that the molecular structure around the nitrogen in its amorphous state is not pyramidal, but is instead planar, which is favorable for hole-transport. Natural bond orbital calculation indicates that the nitrogen atom is sp(2) hybridized. This is unlike most amine compounds, which have pyramidal structures with sp(3) hybridized nitrogens. (C) 2009 Elsevier B.V. All rights reserved.
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